[gmx-users] Solvent Accessible Surface Area (SASA): Separate Hydrophobic and Hydrophilic components

2017-07-12 Thread Nuria Codina
Hi, I want to measure the Hydrophobic and Hydrophilic components of the Solvent Accessible Surface Area. In the Tool Changes for 5.0 I found these command: gmx sasa -s md.tpr -f md_traj.trr -surface 'group "A"' -output '"Hydrophobic" group "A" and charge {-0.2 to 0.2}; "Hydrophilic" group "B"

[gmx-users] Gromacs 5.0 - Solvent Accessible Surface Area (sasa) separate Hydrophobic and Hydrophilic components

2017-07-05 Thread Nuria Codina
Hi, I would like to measure the Hydrophobic and Hydrophilic components of the Solvent Accessible Surface Area. In the Tool Changes for 5.0 I found these command: gmx sasa -s md.tpr -f md_traj.trr -surface 'group "A"' -output '"Hydrophobic" group "A" and charge {-0.2 to 0.2}; "Hydrophilic" group